MMsINC Database Search


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MMsINC code: MMs01255599

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O1c2cc(NC(=O)CCOc3ccccc3OC)ccc2OC1

InChI:

InChI=1/C17H17NO5/c1-20-13-4-2-3-5-14(13)21-9-8-17(19)18-12-6-7-15-16(10-12)23-11-22-15/h2-7,10H,8-9,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3803 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.31909	SlogP: 2.8315	Reactive groups: 0

Topological Properties
Globularity: 0.0129224	Sterimol/B1: 2.56918	Sterimol/B2: 2.71475	Sterimol/B3: 2.84846
Sterimol/B4: 7.1189	Sterimol/L: 18.8225

Surface and Volume Properties
Accessible surface: 584.071	Positive charged surface: 404.113	Negative charged surface: 179.958	Volume: 292.375
Hydrophobic surface: 472.843	Hydrophilic surface: 111.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.